N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 471616
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S1(=O)(=O)CC(CNC(=O)CN2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23N5O3S/c21-14(18-10-13-2-9-24(22,23)12-13)11-19-5-7-20(8-6-19)15-16-3-1-4-17-15/h1,3-4,13H,2,5-12H2,(H,18,21)
• InChIKey: SSGCANGFFMTHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.777189
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5584282
• LogD (pH = 7.4): -1.5244173
• Log P: -1.5239662
• 摩尔折射率: 91.8987 cm^3
• 极化性: 35.462788 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.84
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5